6-fluoro-2-iodo-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile

C14H11FIN2+ — CID 170336493

IUPAC6-fluoro-2-iodo-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile
SMILESCc1cc(F)c(C#N)c(I)c1-c1cccc[n+]1C
InChIInChI=1S/C14H11FIN2/c1-9-7-11(15)10(8-17)14(16)13(9)12-5-3-4-6-18(12)2/h3-7H,1-2H3/q+1
InChIKeyMEVSHWAEPCOEGK-UHFFFAOYSA-N
MW353.16 g/mol
LogP3.10
Rot. Bonds1

About 6-fluoro-2-iodo-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile

6-fluoro-2-iodo-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile (PubChem CID 170336493) has the molecular formula C14H11FIN2+ and a molecular weight of 353.16 g/mol. Its IUPAC name is 6-fluoro-2-iodo-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile.

Molecular Properties

Compound Name6-fluoro-2-iodo-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile
PubChem CID170336493
Molecular FormulaC14H11FIN2+
Molecular Weight353.16 g/mol
Exact Mass352.99
IUPAC Name6-fluoro-2-iodo-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile
SMILESCc1cc(F)c(C#N)c(I)c1-c1cccc[n+]1C
InChIInChI=1S/C14H11FIN2/c1-9-7-11(15)10(8-17)14(16)13(9)12-5-3-4-6-18(12)2/h3-7H,1-2H3/q+1
InChIKeyMEVSHWAEPCOEGK-UHFFFAOYSA-N
XLogP3.10
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-6-methylphenyl)-1-methylpyridin-1-ium
CID 140800379
6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170250912
2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170250647
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
8-fluoro-2,9,9-trimethyl-1-(1-methylpyridin-1-ium-2-yl)fluorene-4-carbonitrile
CID 154615164
2,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170250971
2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170252016
8-fluoro-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616187
2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 157062899
2-(2-ethynyl-6-fluorophenyl)-1-methylpyridin-1-ium
CID 170066655
4-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzoselenophene-3-carbonitrile
CID 170530576
2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464847

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-iodo-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile?
The IUPAC name of 6-fluoro-2-iodo-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile (CID 170336493) is 6-fluoro-2-iodo-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile.
What is the SMILES notation for 6-fluoro-2-iodo-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile?
The canonical SMILES for 6-fluoro-2-iodo-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile is Cc1cc(F)c(C#N)c(I)c1-c1cccc[n+]1C.
What is the InChIKey of 6-fluoro-2-iodo-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile?
The InChIKey is MEVSHWAEPCOEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FIN2/c1-9-7-11(15)10(8-17)14(16)13(9)12-5-3-4-6-18(12)2/h3-7H,1-2H3/q+1.
What are the key properties of 6-fluoro-2-iodo-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile?
6-fluoro-2-iodo-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile has a molecular weight of 353.16 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-iodo-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile is sourced from PubChem (CID 170336493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).